Chemical Properties of Diethylmalonic acid, 4-bromo-2-methoxyphenyl pentyl ester

InChI

InChI=1S/C19H27BrO5/c1-5-8-9-12-24-17(21)19(6-2,7-3)18(22)25-15-11-10-14(20)13-16(15)23-4/h10-11,13H,5-9,12H2,1-4H3

InChI Key

NEKOTBFAMMLUQK-UHFFFAOYSA-N

Formula

C19H27BrO5

SMILES

CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1OC

Molecular Weight¹

415.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[416.99; 920.21]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.03460e+01
Coefficient B			1.60218e+00
Coefficient C			-8.49920e-04
Coefficient D			1.27600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	416.99	J/mol×K	273.00	Calculated Property
Cp,gas	506.44	J/mol×K	353.78	Calculated Property
Cp,gas	586.56	J/mol×K	434.56	Calculated Property
Cp,gas	657.75	J/mol×K	515.33	Calculated Property
Cp,gas	720.43	J/mol×K	596.11	Calculated Property
Cp,gas	775.00	J/mol×K	676.89	Calculated Property
Cp,gas	821.86	J/mol×K	757.67	Calculated Property
Cp,gas	861.41	J/mol×K	838.44	Calculated Property
Cp,gas	894.06	J/mol×K	919.22	Calculated Property
Cp,gas	920.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003128; 0.0000406]	Pa×s	[524.46; 759.65]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.46619e+01
Coefficient B			3.45723e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			524.46
Temperature range, max.			759.65
η	0.0003128	Pa×s	524.46	Calculated Property
η	0.0002288	Pa×s	550.59	Calculated Property
η	0.0001721	Pa×s	576.72	Calculated Property
η	0.0001327	Pa×s	602.86	Calculated Property
η	0.0001046	Pa×s	628.99	Calculated Property
η	0.0000840	Pa×s	655.12	Calculated Property
η	0.0000686	Pa×s	681.25	Calculated Property
η	0.0000569	Pa×s	707.39	Calculated Property
η	0.0000478	Pa×s	733.52	Calculated Property
η	0.0000406	Pa×s	759.65	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-bromo-2-methoxyphenyl pentyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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